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NANOSIN-ZINC04425781

 MMsINC code: MMs02206957
Type: Neutral
Formula: C28H25O2S+
SMILES:   S(CCOc1ccc(cc1)\C=C\c1cc([o+]c(c1)-c1ccccc1)-c1ccccc1)C
InChI:   InChI=1/C28H25O2S/c1-31-19-18-29-26-16-14-22(15-17-26)12-13-23-20-27(24-8-4-2-5-9-24)30-28(21-23)25-10-6-3-7-11-25/h2-17,20-21H,18-19H2,1H3/q+1/b13-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.572 g/mol  logS: -9.96458  SlogP: 7.8069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0025532  Sterimol/B1: 2.37468  Sterimol/B2: 2.37703  Sterimol/B3: 6.17685
  Sterimol/B4: 8.14443  Sterimol/L: 22.2937 
 
 Surface and Volume Properties
  Accessible surface: 771.901  Positive charged surface: 404.105  Negative charged surface: 356.371  Volume: 431.25
  Hydrophobic surface: 710.551  Hydrophilic surface: 61.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.